(E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide

C22H25BrN2O — CID 143173911

IUPAC(E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(Br)c1)c1cccc(CN2CCCCC2)c1
InChIInChI=1S/C22H25BrN2O/c1-24(22(26)12-11-18-7-5-9-20(23)15-18)21-10-6-8-19(16-21)17-25-13-3-2-4-14-25/h5-12,15-16H,2-4,13-14,17H2,1H3/b12-11+
InChIKeyBIHXUJOJCAJMPB-VAWYXSNFSA-N
MW413.36 g/mol
LogP5.11
Rot. Bonds5

About (E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide

(E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 143173911) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
PubChem CID143173911
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name(E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(Br)c1)c1cccc(CN2CCCCC2)c1
InChIInChI=1S/C22H25BrN2O/c1-24(22(26)12-11-18-7-5-9-20(23)15-18)21-10-6-8-19(16-21)17-25-13-3-2-4-14-25/h5-12,15-16H,2-4,13-14,17H2,1H3/b12-11+
InChIKeyBIHXUJOJCAJMPB-VAWYXSNFSA-N
XLogP5.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenyl)-N-cyclohexyl-N-methylprop-2-enamide
CID 3285208
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide
CID 69211425
(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 46226339
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide
CID 69336688
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549174
3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 77109655
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
(E)-3-(3-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 34455096
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
CID 55007873
(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 25208635

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide (CID 143173911) is (E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide is CN(C(=O)/C=C/c1cccc(Br)c1)c1cccc(CN2CCCCC2)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is BIHXUJOJCAJMPB-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H25BrN2O/c1-24(22(26)12-11-18-7-5-9-20(23)15-18)21-10-6-8-19(16-21)17-25-13-3-2-4-14-25/h5-12,15-16H,2-4,13-14,17H2,1H3/b12-11+.
What are the key properties of (E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 413.36 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 143173911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).